4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one

C10H18ClNO — CID 79184192

IUPAC4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCCl)CC1C
InChIInChI=1S/C10H18ClNO/c1-8-6-12(7-9(8)2)10(13)4-3-5-11/h8-9H,3-7H2,1-2H3
InChIKeyFWDNHMVIVXGXID-UHFFFAOYSA-N
MW203.71 g/mol
LogP2.12
Rot. Bonds3

About 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one

4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one (PubChem CID 79184192) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
PubChem CID79184192
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
SMILESCC1CN(C(=O)CCCCl)CC1C
InChIInChI=1S/C10H18ClNO/c1-8-6-12(7-9(8)2)10(13)4-3-5-11/h8-9H,3-7H2,1-2H3
InChIKeyFWDNHMVIVXGXID-UHFFFAOYSA-N
XLogP2.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
5-chloro-1-(3,4-dihydroxypyrrolidin-1-yl)pentan-1-one
CID 106668453
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
4-amino-1-(3,4-dimethylpyrrolidin-1-yl)pentan-1-one
CID 79181825
3-chloro-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380940
(3S,4S)-1-(5,5-dimethylhexanoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952384
1-heptanoyl-4-methylpyrrolidine-3-carboxylic acid
CID 63722075
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
4-chloro-1-(4-cyclopropylpiperazin-1-yl)butan-1-one
CID 63308048
5-chloro-1-(2-methyl-1,4-oxazepan-4-yl)pentan-1-one
CID 62986786
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
CID 63623010

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one (CID 79184192) is 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one is CC1CN(C(=O)CCCCl)CC1C.
What is the InChIKey of 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one?
The InChIKey is FWDNHMVIVXGXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO/c1-8-6-12(7-9(8)2)10(13)4-3-5-11/h8-9H,3-7H2,1-2H3.
What are the key properties of 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one?
4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one has a molecular weight of 203.71 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 79184192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).